(2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate

C21H28F3N3O6 — CID 162574474

IUPAC(2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate
SMILESCC(C)(CNC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H28F3N3O6/c1-20(2,12-19(32)33-27-17(30)9-10-18(27)31)13-25-14(21(22,23)24)6-4-3-5-11-26-15(28)7-8-16(26)29/h7-8,14,25H,3-6,9-13H2,1-2H3
InChIKeyIMXZIZGDYMGOSJ-UHFFFAOYSA-N
MW475.46 g/mol
LogP2.02
Rot. Bonds12

About (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate

(2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate (PubChem CID 162574474) has the molecular formula C21H28F3N3O6 and a molecular weight of 475.46 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate
PubChem CID162574474
Molecular FormulaC21H28F3N3O6
Molecular Weight475.46 g/mol
Exact Mass475.19
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate
SMILESCC(C)(CNC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)CC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C21H28F3N3O6/c1-20(2,12-19(32)33-27-17(30)9-10-18(27)31)13-25-14(21(22,23)24)6-4-3-5-11-26-15(28)7-8-16(26)29/h7-8,14,25H,3-6,9-13H2,1-2H3
InChIKeyIMXZIZGDYMGOSJ-UHFFFAOYSA-N
XLogP2.02
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate (CID 162574474) is (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate is CC(C)(CNC(CCCCCN1C(=O)C=CC1=O)C(F)(F)F)CC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate?
The InChIKey is IMXZIZGDYMGOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O6/c1-20(2,12-19(32)33-27-17(30)9-10-18(27)31)13-25-14(21(22,23)24)6-4-3-5-11-26-15(28)7-8-16(26)29/h7-8,14,25H,3-6,9-13H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate?
(2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate has a molecular weight of 475.46 g/mol, XLogP of 2.02, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 4-[[7-(2,5-dioxopyrrol-1-yl)-1,1,1-trifluoroheptan-2-yl]amino]-3,3-dimethylbutanoate is sourced from PubChem (CID 162574474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).